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1236078-08-2 | 7H-Pyrrolo[2,3-d]pyrimidine, 2-chloro-4-[4-(1,1-dimethylethyl)phenyl]-
CAS No: 1236078-08-2 Catalog No: AG000KUK MDL No:
Product Description
Catalog Number:
AG000KUK
Chemical Name:
7H-Pyrrolo[2,3-d]pyrimidine, 2-chloro-4-[4-(1,1-dimethylethyl)phenyl]-
CAS Number:
1236078-08-2
Molecular Formula:
C16H16ClN3
Molecular Weight:
285.7713
IUPAC Name:
4-(4-tert-butylphenyl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidine
InChI:
InChI=1S/C16H16ClN3/c1-16(2,3)11-6-4-10(5-7-11)13-12-8-9-18-14(12)20-15(17)19-13/h4-9H,1-3H3,(H,18,19,20)
InChI Key:
PNWOAHGTVPSWGT-UHFFFAOYSA-N
SMILES:
CC(c1ccc(cc1)c1nc(Cl)nc2c1cc[nH]2)(C)C
Properties
Complexity:
333
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
285.103g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
285.775g/mol
Monoisotopic Mass:
285.103g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
41.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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